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CHEMBRIDGE-ZINC04978104

 MMsINC code: MMs00816917
Type: Neutral
Formula: C15H18N4O
SMILES:   Oc1cc(ccc1)CN1CCN(CC1)c1ncccn1
InChI:   InChI=1/C15H18N4O/c20-14-4-1-3-13(11-14)12-18-7-9-19(10-8-18)15-16-5-2-6-17-15/h1-6,11,20H,7-10,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.336 g/mol  logS: -2.26957  SlogP: 1.7708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865555  Sterimol/B1: 2.42482  Sterimol/B2: 4.24184  Sterimol/B3: 4.80928
  Sterimol/B4: 5.01525  Sterimol/L: 15.4049 
 
 Surface and Volume Properties
  Accessible surface: 515.765  Positive charged surface: 397.386  Negative charged surface: 118.379  Volume: 267.875
  Hydrophobic surface: 425.205  Hydrophilic surface: 90.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00816918
CHEMBRIDGE-ZINC04978104